GENERAL INFO
| Title: | Cyphenothrin_RR_CONF858_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420387 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.345237 |
| O1 | C15 | 1.421248 |
| O2 | C11 | 1.204171 |
| O3 | C20 | 1.362472 |
| O3 | C23 | 1.370101 |
| N4 | C17 | 1.148685 |
| C5 | C6 | 1.498713 |
| C5 | C9 | 1.508525 |
| C5 | C7 | 1.524263 |
| C5 | C8 | 1.508399 |
| C6 | H29 | 1.085672 |
| C6 | C7 | 1.509253 |
| C6 | C10 | 1.481986 |
| C7 | H30 | 1.084887 |
| C7 | C11 | 1.470122 |
| C8 | H31 | 1.088488 |
| C8 | H33 | 1.092190 |
| C8 | H32 | 1.091960 |
| C9 | H36 | 1.092213 |
| C9 | H34 | 1.089558 |
| C9 | H35 | 1.091780 |
| C10 | C12 | 1.336478 |
| C10 | H37 | 1.086694 |
| C12 | C14 | 1.498912 |
| C12 | C13 | 1.498303 |
| C13 | H40 | 1.093657 |
| C13 | H39 | 1.093605 |
| C13 | H38 | 1.088754 |
| C14 | H42 | 1.093616 |
| C14 | H43 | 1.093884 |
| C14 | H41 | 1.090578 |
| C15 | C16 | 1.511853 |
| C15 | C17 | 1.467737 |
| C15 | H44 | 1.093148 |
| C16 | C19 | 1.387488 |
| C16 | C18 | 1.391257 |
| C18 | H45 | 1.083982 |
| C18 | C20 | 1.387424 |
| C19 | H46 | 1.081929 |
| C19 | C21 | 1.387803 |
| C20 | C22 | 1.389643 |
| C21 | C22 | 1.384333 |
| C21 | H47 | 1.082033 |
| C22 | H48 | 1.082731 |
| C23 | C25 | 1.389977 |
| C23 | C24 | 1.386928 |
| C24 | C26 | 1.387908 |
| C24 | H49 | 1.083034 |
| C25 | H50 | 1.083322 |
| C25 | C27 | 1.387301 |
| C26 | C28 | 1.387940 |
| C26 | H51 | 1.082543 |
| C27 | C28 | 1.389014 |
| C27 | H52 | 1.082508 |
| C28 | H53 | 1.082116 |
Solvation input
| CPCM Dielectric | -0.03186576Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1210.10522443 | Eh |
| Nuclear Repulsion | 2480.63792126 | Eh |
| Electronic Energy | -3690.74314570 | Eh |
| One Electron Energy | -6572.79837853 | Eh |
| Two Electron Energy | 2882.05523283 | Eh |
| Potential Energy | -2414.80671779 | Eh |
| Kinetic Energy | 1204.70149335 | Eh |
| Virial Ratio | 2.00448554 | |
| Dispersion correction | -0.025311289 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.72585 | -30.40908 | 2.31677 |
| y | 19.64052 | -20.66781 | -1.02730 |
| z | 8.56266 | -9.31442 | -0.75176 |
| μ [Debye] | 6.71916 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10522443 | Eh |
| Final Single Point Energy | -1210.13053572 | |
| CPCM Dielectric | -0.03186576 | Eh |
| Nuclear Repulsion | 2480.63792126 | Eh |
| Dispersion correction | -0.025311289 | Eh |
Report data
This HTML file
